Structure of PDB 8f9z Chain A Binding Site BS01 |
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| Ligand ID | XKW |
| InChI | InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1 |
| InChIKey | HSHRFJIDBGHTKO-AWEZNQCLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO | | CACTVS 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3 | | OpenEye OEToolkits 2.0.7 | c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3ncc(s3)CO | | ACDLabs 12.01 | O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F | | CACTVS 3.385 | NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3 |
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| Formula | C17 H16 F3 N5 O2 S |
| Name | (5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide |
| ChEMBL | CHEMBL4570868 |
| DrugBank | |
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| PDB chain | 8f9z Chain A Residue 507
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